MMsINC Database Search


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MMsINC code: MMs00224552

Type: Neutral
Formula: C₂₇H₂₇N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)-c2ccccc2)C(=Nc2c1cc(NC(=O)C(C)(C)C)cc2)C

InChI:

InChI=1/C27H27N3O2/c1-18-28-24-15-14-22(29-26(32)27(2,3)4)16-23(24)25(31)30(18)17-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-16H,17H2,1-4H3,(H,29,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.108 kcal/mol

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -7.10186	SlogP: 6.3105	Reactive groups: 0

Topological Properties
Globularity: 0.0551762	Sterimol/B1: 2.11914	Sterimol/B2: 3.35909	Sterimol/B3: 4.7321
Sterimol/B4: 10.2573	Sterimol/L: 20.5716

Surface and Volume Properties
Accessible surface: 728.301	Positive charged surface: 418.754	Negative charged surface: 298.529	Volume: 424.875
Hydrophobic surface: 602.474	Hydrophilic surface: 125.827

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.