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IFLAB-ZINC05259437

MMsINC code: MMs02088319

Type: Ionized
Formula: C₂₄H₂₈N₅O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C24H27N5O2/c1-3-31-21-10-6-19(7-11-21)24(30)25-20-8-4-18(5-9-20)22-12-13-23(27-26-22)29-16-14-28(2)15-17-29/h4-13H,3,14-17H2,1-2H3,(H,25,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.827 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -5.12333	SlogP: 2.1293	Reactive groups: 0

Topological Properties
Globularity: 0.0134799	Sterimol/B1: 2.76449	Sterimol/B2: 3.59642	Sterimol/B3: 3.64074
Sterimol/B4: 5.70521	Sterimol/L: 26.0296

Surface and Volume Properties
Accessible surface: 764.552	Positive charged surface: 535.076	Negative charged surface: 224.623	Volume: 419.75
Hydrophobic surface: 596.804	Hydrophilic surface: 167.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02088318
IFLAB-ZINC05259437