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CHEMDIV-ZINC02446312

MMsINC code: MMs00875735

Type: Ionized
Formula: C₂₅H₂₅N₄O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2nc3n(CC[NH+](C3)Cc3ccccc3)c2cc1

InChI:

InChI=1/C25H24N4O2/c1-31-21-10-7-19(8-11-21)25(30)26-20-9-12-23-22(15-20)27-24-17-28(13-14-29(23)24)16-18-5-3-2-4-6-18/h2-12,15H,13-14,16-17H2,1H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3618 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.501 g/mol	logS: -5.31458	SlogP: 3.6951	Reactive groups: 0

Topological Properties
Globularity: 0.0217741	Sterimol/B1: 3.48695	Sterimol/B2: 4.18442	Sterimol/B3: 5.02308
Sterimol/B4: 5.14303	Sterimol/L: 23.2265

Surface and Volume Properties
Accessible surface: 727.563	Positive charged surface: 482.193	Negative charged surface: 245.37	Volume: 411.375
Hydrophobic surface: 630.646	Hydrophilic surface: 96.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00875734
CHEMDIV-ZINC02446312