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MMsINC code: MMs01833196

Type: Ionized
Formula: C₂₅H₂₇N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)c1ncccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H26N4O2/c30-24(23-8-4-5-13-26-23)27-14-15-28-16-18-29(19-17-28)25(31)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-13H,14-19H2,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.348 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -4.70899	SlogP: 1.5193	Reactive groups: 0

Topological Properties
Globularity: 0.0406709	Sterimol/B1: 2.49752	Sterimol/B2: 3.35477	Sterimol/B3: 4.3102
Sterimol/B4: 8.36087	Sterimol/L: 23.535

Surface and Volume Properties
Accessible surface: 753.254	Positive charged surface: 503.281	Negative charged surface: 245.002	Volume: 419.5
Hydrophobic surface: 637.452	Hydrophilic surface: 115.802

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:

MMs01833195
IBS-ZINC02326674