MMsINC Database Search


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MMsINC code: MMs01213003

Type: Neutral
Formula: C₂₇H₃₂N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc(C)c1C(C)C)-c1cc(ccc1)C)c1ccccc1C

InChI:

InChI=1/C27H32N4O/c1-18(2)24-21(5)28-25(22-11-8-9-19(3)17-22)29-26(24)30-13-15-31(16-14-30)27(32)23-12-7-6-10-20(23)4/h6-12,17-18H,13-16H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.971 kcal/mol

Physical Properties
Molecular Weight: 428.58 g/mol	logS: -7.64753	SlogP: 5.15466	Reactive groups: 0

Topological Properties
Globularity: 0.0934361	Sterimol/B1: 3.42012	Sterimol/B2: 3.62591	Sterimol/B3: 4.91049
Sterimol/B4: 9.54344	Sterimol/L: 17.6356

Surface and Volume Properties
Accessible surface: 725.461	Positive charged surface: 476.344	Negative charged surface: 244.25	Volume: 441.625
Hydrophobic surface: 645.05	Hydrophilic surface: 80.411

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.