MMsINC Database Search


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MMsINC code: MMs00783583

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(N1CCN(CC1)Cc1ccc(cc1)C)c1ccccc1C

InChI:

InChI=1/C20H24N2O/c1-16-7-9-18(10-8-16)15-21-11-13-22(14-12-21)20(23)19-6-4-3-5-17(19)2/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3111 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.18749	SlogP: 3.52784	Reactive groups: 0

Topological Properties
Globularity: 0.0949171	Sterimol/B1: 3.04295	Sterimol/B2: 3.70673	Sterimol/B3: 4.07548
Sterimol/B4: 7.34765	Sterimol/L: 15.6737

Surface and Volume Properties
Accessible surface: 583.523	Positive charged surface: 390.283	Negative charged surface: 193.24	Volume: 323.75
Hydrophobic surface: 551.816	Hydrophilic surface: 31.707

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00783584
CHEMBRIDGE-ZINC04750110