MMsINC Database Search


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MMsINC code: MMs01213013

Type: Neutral
Formula: C₂₇H₃₂N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc(C)c1C(C)C)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.968 kcal/mol

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

Topological Properties
Globularity: 0.104315	Sterimol/B1: 2.26733	Sterimol/B2: 4.3594	Sterimol/B3: 4.80858
Sterimol/B4: 11.7859	Sterimol/L: 18.1874

Surface and Volume Properties
Accessible surface: 735.276	Positive charged surface: 475.092	Negative charged surface: 254.755	Volume: 442.75
Hydrophobic surface: 646.948	Hydrophilic surface: 88.328

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.