MMsINC Database Search


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MMsINC code: MMs02698743

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1ccccc1C)N\N=C\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H24N4O/c1-4-23(5-2)17-12-10-16(11-13-17)14-20-22-19(24)21-18-9-7-6-8-15(18)3/h6-14H,4-5H2,1-3H3,(H2,21,22,24)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9335 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.17763	SlogP: 3.99682	Reactive groups: 0

Topological Properties
Globularity: 0.0332554	Sterimol/B1: 2.0218	Sterimol/B2: 2.57409	Sterimol/B3: 4.90693
Sterimol/B4: 7.57164	Sterimol/L: 18.6805

Surface and Volume Properties
Accessible surface: 622.313	Positive charged surface: 404.161	Negative charged surface: 218.152	Volume: 339.5
Hydrophobic surface: 474.251	Hydrophilic surface: 148.062

Pharmacophoric Properties
Hydrogen bond donors: 2	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.