MMsINC Database Search


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MMsINC code: MMs01139708

Type: Neutral
Formula: C₂₇H₂₉N₃O₂

SMILES:

O(CCN(Cc1n(ccc1)Cc1ccc(cc1)C)C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C27H29N3O2/c1-21-12-14-22(15-13-21)19-29-16-6-9-24(29)20-30(17-18-32-2)27(31)28-26-11-5-8-23-7-3-4-10-25(23)26/h3-16H,17-20H2,1-2H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4141 kcal/mol

Physical Properties
Molecular Weight: 427.548 g/mol	logS: -5.84259	SlogP: 6.21132	Reactive groups: 0

Topological Properties
Globularity: 0.102168	Sterimol/B1: 4.65774	Sterimol/B2: 5.16696	Sterimol/B3: 5.26362
Sterimol/B4: 6.70073	Sterimol/L: 19.7525

Surface and Volume Properties
Accessible surface: 755.64	Positive charged surface: 475.894	Negative charged surface: 268.202	Volume: 438.125
Hydrophobic surface: 709.166	Hydrophilic surface: 46.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.