MMsINC Database Search


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MMsINC code: MMs02324846

Type: Neutral
Formula: C₂₀H₂₁NO

SMILES:

O=C(N1C2C(CCCC2)Cc2c1cccc2)c1ccccc1

InChI:

InChI=1/C20H21NO/c22-20(15-8-2-1-3-9-15)21-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)21/h1-4,6,8-10,12,17,19H,5,7,11,13-14H2/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.045 kcal/mol

Physical Properties
Molecular Weight: 291.394 g/mol	logS: -4.77845	SlogP: 4.44827	Reactive groups: 0

Topological Properties
Globularity: 0.0862222	Sterimol/B1: 2.85104	Sterimol/B2: 3.17265	Sterimol/B3: 3.86492
Sterimol/B4: 7.06121	Sterimol/L: 13.9538

Surface and Volume Properties
Accessible surface: 501.258	Positive charged surface: 329.243	Negative charged surface: 172.016	Volume: 292.875
Hydrophobic surface: 480.664	Hydrophilic surface: 20.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.