MMsINC Database Search


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MMsINC code: MMs01193123

Type: Neutral
Formula: C₂₃H₂₈N₄O

SMILES:

O=C(NCc1ncccc1)c1c(n(nc1CCC)-c1cc(ccc1)C)CCC

InChI:

InChI=1/C23H28N4O/c1-4-9-20-22(23(28)25-16-18-12-6-7-14-24-18)21(10-5-2)27(26-20)19-13-8-11-17(3)15-19/h6-8,11-15H,4-5,9-10,16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8551 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -4.88228	SlogP: 4.67706	Reactive groups: 0

Topological Properties
Globularity: 0.136515	Sterimol/B1: 2.3799	Sterimol/B2: 4.41416	Sterimol/B3: 4.86285
Sterimol/B4: 10.3671	Sterimol/L: 16.7346

Surface and Volume Properties
Accessible surface: 692.569	Positive charged surface: 459.495	Negative charged surface: 233.074	Volume: 396.125
Hydrophobic surface: 591.881	Hydrophilic surface: 100.688

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.