MMsINC Database Search


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MMsINC code: MMs00717147

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8524 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.96397	SlogP: 4.3039	Reactive groups: 0

Topological Properties
Globularity: 0.0961763	Sterimol/B1: 2.42228	Sterimol/B2: 3.1362	Sterimol/B3: 4.89995
Sterimol/B4: 8.34549	Sterimol/L: 15.4186

Surface and Volume Properties
Accessible surface: 573.301	Positive charged surface: 390.495	Negative charged surface: 171.154	Volume: 321.625
Hydrophobic surface: 494.3	Hydrophilic surface: 79.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00717148
CHEMBRIDGE-ZINC02811235