MMsINC Database Search


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MMsINC code: MMs00387047

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=C(N(CC(=O)NC(C)(C)C)c1ccccc1)c1ccc(nc1)N1CCCC1

InChI:

InChI=1/C22H28N4O2/c1-22(2,3)24-20(27)16-26(18-9-5-4-6-10-18)21(28)17-11-12-19(23-15-17)25-13-7-8-14-25/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.944 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -3.93599	SlogP: 3.2433	Reactive groups: 0

Topological Properties
Globularity: 0.0650146	Sterimol/B1: 2.13503	Sterimol/B2: 3.75027	Sterimol/B3: 4.90095
Sterimol/B4: 8.72143	Sterimol/L: 16.984

Surface and Volume Properties
Accessible surface: 653.445	Positive charged surface: 445.622	Negative charged surface: 207.823	Volume: 379.625
Hydrophobic surface: 522.967	Hydrophilic surface: 130.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.