MMsINC Database Search


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MMsINC code: MMs01613282

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(NCCCc1ccccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21NO/c23-21(22-15-7-10-17-8-2-1-3-9-17)16-19-13-6-12-18-11-4-5-14-20(18)19/h1-6,8-9,11-14H,7,10,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9845 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.5015	SlogP: 4.13124	Reactive groups: 0

Topological Properties
Globularity: 0.0312657	Sterimol/B1: 2.85453	Sterimol/B2: 3.85466	Sterimol/B3: 4.72946
Sterimol/B4: 5.09895	Sterimol/L: 18.7383

Surface and Volume Properties
Accessible surface: 599.79	Positive charged surface: 361.056	Negative charged surface: 230.384	Volume: 321
Hydrophobic surface: 560.148	Hydrophilic surface: 39.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.