MMsINC Database Search


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MMsINC code: MMs00834678

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

Oc1c2cc(ccc2nc(-c2ccccc2)c1CN(CC)CC)C

InChI:

InChI=1/C21H24N2O/c1-4-23(5-2)14-18-20(16-9-7-6-8-10-16)22-19-12-11-15(3)13-17(19)21(18)24/h6-13H,4-5,14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.532 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -5.00644	SlogP: 5.02402	Reactive groups: 0

Topological Properties
Globularity: 0.147383	Sterimol/B1: 2.40675	Sterimol/B2: 5.78534	Sterimol/B3: 6.14698
Sterimol/B4: 6.20875	Sterimol/L: 14.6847

Surface and Volume Properties
Accessible surface: 570.899	Positive charged surface: 376.739	Negative charged surface: 188.903	Volume: 336
Hydrophobic surface: 498.952	Hydrophilic surface: 71.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00834679
CHEMDIV-ZINC00143822