MMsINC Database Search


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MMsINC code: MMs00820489

Type: Neutral
Formula: C₂₆H₂₉NO

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C26H29NO/c1-3-7-22(8-4-1)19-23-15-17-27(18-16-23)20-24-11-13-26(14-12-24)28-21-25-9-5-2-6-10-25/h1-14,23H,15-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1732 kcal/mol

Physical Properties
Molecular Weight: 371.524 g/mol	logS: -5.84614	SlogP: 6.25307	Reactive groups: 0

Topological Properties
Globularity: 0.0450006	Sterimol/B1: 2.42919	Sterimol/B2: 3.15644	Sterimol/B3: 4.49904
Sterimol/B4: 8.84405	Sterimol/L: 20.5253

Surface and Volume Properties
Accessible surface: 709.781	Positive charged surface: 457.13	Negative charged surface: 252.651	Volume: 396
Hydrophobic surface: 693.645	Hydrophilic surface: 16.136

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

MMs00820490
CHEMBRIDGE-ZINC04987737