MMsINC Database Search


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MMsINC code: MMs00548845

Type: Neutral
Formula: C₂₇H₂₅N₃O₂

SMILES:

O=C1N(N(C(=O)C1=C(\C=C\c1ccc(N(C)C)cc1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H25N3O2/c1-20(14-15-21-16-18-22(19-17-21)28(2)3)25-26(31)29(23-10-6-4-7-11-23)30(27(25)32)24-12-8-5-9-13-24/h4-19H,1-3H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.692 kcal/mol

Physical Properties
Molecular Weight: 423.516 g/mol	logS: -7.30602	SlogP: 5.0773	Reactive groups: 0

Topological Properties
Globularity: 0.0199434	Sterimol/B1: 1.969	Sterimol/B2: 2.87761	Sterimol/B3: 3.51699
Sterimol/B4: 10.0431	Sterimol/L: 20.9025

Surface and Volume Properties
Accessible surface: 722.034	Positive charged surface: 447.781	Negative charged surface: 274.254	Volume: 425.5
Hydrophobic surface: 669.833	Hydrophilic surface: 52.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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.