MMsINC Database Search


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MMsINC code: MMs00703469

Type: Neutral
Formula: C₂₇H₂₅NO

SMILES:

O(Cc1ccccc1)c1ccccc1CNC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H25NO/c1-4-12-22(13-5-1)21-29-26-19-11-10-18-25(26)20-28-27(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27-28H,20-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.914 kcal/mol

Physical Properties
Molecular Weight: 379.503 g/mol	logS: -6.47946	SlogP: 6.7731	Reactive groups: 0

Topological Properties
Globularity: 0.213252	Sterimol/B1: 2.70014	Sterimol/B2: 4.26307	Sterimol/B3: 5.0204
Sterimol/B4: 10.9587	Sterimol/L: 14.587

Surface and Volume Properties
Accessible surface: 645.162	Positive charged surface: 376.646	Negative charged surface: 268.516	Volume: 397.375
Hydrophobic surface: 631.583	Hydrophilic surface: 13.579

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

MMs00703470
CHEMBRIDGE-ZINC02177936