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MMsINC code: MMs01866769

Type: Ionized
Formula: C₂₁H₂₃N₄O₃+

SMILES:

o1c2c(cc1C(=O)N1CC[NH+](CC1)CCNC(=O)c1ccncc1)cccc2

InChI:

InChI=1/C21H22N4O3/c26-20(16-5-7-22-8-6-16)23-9-10-24-11-13-25(14-12-24)21(27)19-15-17-3-1-2-4-18(17)28-19/h1-8,15H,9-14H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0822 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -3.72794	SlogP: 0.5985	Reactive groups: 0

Topological Properties
Globularity: 0.0289989	Sterimol/B1: 3.10237	Sterimol/B2: 3.24817	Sterimol/B3: 3.41338
Sterimol/B4: 8.28965	Sterimol/L: 19.9978

Surface and Volume Properties
Accessible surface: 671.914	Positive charged surface: 472.803	Negative charged surface: 193.16	Volume: 367.75
Hydrophobic surface: 548.888	Hydrophilic surface: 123.026

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:

MMs01866768
IBS-ZINC02445155