MMsINC Database Search


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MMsINC code: MMs03233220

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n1c2c(n(CC)c1\N=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C18H20N4/c1-4-22-17-8-6-5-7-16(17)20-18(22)19-13-14-9-11-15(12-10-14)21(2)3/h5-13H,4H2,1-3H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2811 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -4.47969	SlogP: 4.1392	Reactive groups: 0

Topological Properties
Globularity: 0.0140389	Sterimol/B1: 2.075	Sterimol/B2: 2.55678	Sterimol/B3: 3.44222
Sterimol/B4: 7.61414	Sterimol/L: 18.0994

Surface and Volume Properties
Accessible surface: 578.116	Positive charged surface: 408.923	Negative charged surface: 169.194	Volume: 308.625
Hydrophobic surface: 508.181	Hydrophilic surface: 69.935

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.