MMsINC Database Search


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MMsINC code: MMs01435431

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(N1CCc2c1cccc2)C(N1CCc2c(C1)cccc2)C

InChI:

InChI=1/C20H22N2O/c1-15(21-12-10-16-6-2-3-8-18(16)14-21)20(23)22-13-11-17-7-4-5-9-19(17)22/h2-9,15H,10-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.998 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.84172	SlogP: 3.28884	Reactive groups: 0

Topological Properties
Globularity: 0.0618213	Sterimol/B1: 2.18896	Sterimol/B2: 2.30862	Sterimol/B3: 5.23845
Sterimol/B4: 7.0781	Sterimol/L: 16.4743

Surface and Volume Properties
Accessible surface: 553.395	Positive charged surface: 356.861	Negative charged surface: 196.534	Volume: 313.625
Hydrophobic surface: 512.634	Hydrophilic surface: 40.761

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01435432
ENAMINE-ZINC03427474