MMsINC Database Search


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MMsINC code: MMs02759117

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(NC1CCCc2c1cccc2)CCCc1ccccc1

InChI:

InChI=1/C20H23NO/c22-20(15-6-10-16-8-2-1-3-9-16)21-19-14-7-12-17-11-4-5-13-18(17)19/h1-5,8-9,11,13,19H,6-7,10,12,14-15H2,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0421 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -4.65838	SlogP: 4.29854	Reactive groups: 0

Topological Properties
Globularity: 0.0411213	Sterimol/B1: 2.32736	Sterimol/B2: 4.4485	Sterimol/B3: 4.89433
Sterimol/B4: 5.16245	Sterimol/L: 17.1633

Surface and Volume Properties
Accessible surface: 578.953	Positive charged surface: 372.531	Negative charged surface: 206.423	Volume: 310
Hydrophobic surface: 543.591	Hydrophilic surface: 35.362

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

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.