MMsINC Database Search


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MMsINC code: MMs00714388

Type: Neutral
Formula: C₂₇H₂₇N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C27H27N3O2/c1-4-30(5-2)21-14-12-20(13-15-21)28-27(31)24-18-26(19-10-16-22(32-3)17-11-19)29-25-9-7-6-8-23(24)25/h6-18H,4-5H2,1-3H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.119 kcal/mol

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -6.9708	SlogP: 6.0089	Reactive groups: 0

Topological Properties
Globularity: 0.0161622	Sterimol/B1: 3.1502	Sterimol/B2: 3.18707	Sterimol/B3: 6.72517
Sterimol/B4: 8.27042	Sterimol/L: 18.9031

Surface and Volume Properties
Accessible surface: 734.49	Positive charged surface: 470.068	Negative charged surface: 254.81	Volume: 430.25
Hydrophobic surface: 617.386	Hydrophilic surface: 117.104

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.