MMsINC Database Search


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MMsINC code: MMs01849858

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)CCCC

InChI:

InChI=1/C20H22N2O/c1-4-5-10-19-21-17-9-7-6-8-16(17)20(23)22(19)18-12-11-14(2)13-15(18)3/h6-9,11-13H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2523 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -5.78328	SlogP: 5.18404	Reactive groups: 0

Topological Properties
Globularity: 0.132282	Sterimol/B1: 2.40018	Sterimol/B2: 3.97658	Sterimol/B3: 4.41696
Sterimol/B4: 10.8492	Sterimol/L: 15.1166

Surface and Volume Properties
Accessible surface: 580.44	Positive charged surface: 369.244	Negative charged surface: 211.196	Volume: 321.125
Hydrophobic surface: 526.654	Hydrophilic surface: 53.786

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.