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MMsINC code: MMs00338254

Type: Neutral
Formula: C₂₁H₂₈N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)N1CCN(CC1)CC)C

InChI:

InChI=1/C21H28N6O2/c1-4-25-12-14-26(15-13-25)20-22-18-17(19(28)24(3)21(29)23(18)2)27(20)11-10-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8527 kcal/mol

Physical Properties
Molecular Weight: 396.495 g/mol	logS: -3.42079	SlogP: 2.17587	Reactive groups: 0

Topological Properties
Globularity: 0.0679885	Sterimol/B1: 2.87223	Sterimol/B2: 4.41549	Sterimol/B3: 5.48206
Sterimol/B4: 9.98035	Sterimol/L: 16.7046

Surface and Volume Properties
Accessible surface: 666.074	Positive charged surface: 514.479	Negative charged surface: 151.596	Volume: 387.25
Hydrophobic surface: 559.591	Hydrophilic surface: 106.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00338255
ASINEX-ZINC04454235