MMsINC Database Search


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MMsINC code: MMs01215512

Type: Neutral
Formula: C₂₇H₃₂N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc(C)c1Cc1cc(ccc1C)C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.174 kcal/mol

Physical Properties
Molecular Weight: 428.58 g/mol	logS: -6.0401	SlogP: 4.57187	Reactive groups: 0

Topological Properties
Globularity: 0.161873	Sterimol/B1: 2.45945	Sterimol/B2: 5.1679	Sterimol/B3: 7.02508
Sterimol/B4: 7.60679	Sterimol/L: 17.4649

Surface and Volume Properties
Accessible surface: 725.454	Positive charged surface: 484.018	Negative charged surface: 241.436	Volume: 440.5
Hydrophobic surface: 658.879	Hydrophilic surface: 66.575

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.