MMsINC Database Search


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MMsINC code: MMs02612730

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

[nH]1cc(c2c1cccc2)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C19H22N4/c1-13-11-14(2)22-19(21-13)23-9-7-15(8-10-23)17-12-20-18-6-4-3-5-16(17)18/h3-6,11-12,15,20H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2494 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -3.98988	SlogP: 3.95874	Reactive groups: 0

Topological Properties
Globularity: 0.0659896	Sterimol/B1: 2.04962	Sterimol/B2: 3.11489	Sterimol/B3: 4.26468
Sterimol/B4: 7.01276	Sterimol/L: 17.1429

Surface and Volume Properties
Accessible surface: 581.882	Positive charged surface: 398.472	Negative charged surface: 178.277	Volume: 316.375
Hydrophobic surface: 512.48	Hydrophilic surface: 69.402

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: no related molecules available.