MMsINC Database Search


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MMsINC code: MMs00060029

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.668 kcal/mol

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

Topological Properties
Globularity: 0.0839454	Sterimol/B1: 2.83624	Sterimol/B2: 3.38413	Sterimol/B3: 4.2244
Sterimol/B4: 7.56653	Sterimol/L: 16.037

Surface and Volume Properties
Accessible surface: 585.057	Positive charged surface: 386.316	Negative charged surface: 198.742	Volume: 323.25
Hydrophobic surface: 544.938	Hydrophilic surface: 40.119

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

MMs00060030
ASINEX-ZINC00029947