MMsINC Database Search


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MMsINC code: MMs00252667

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N1CCC(n2nnc3c2cccc3)CC1)c1ccccc1

InChI:

InChI=1/C18H18N4O/c23-18(14-6-2-1-3-7-14)21-12-10-15(11-13-21)22-17-9-5-4-8-16(17)19-20-22/h1-9,15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.789 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.43753	SlogP: 3.0041	Reactive groups: 0

Topological Properties
Globularity: 0.0979804	Sterimol/B1: 2.27498	Sterimol/B2: 3.85437	Sterimol/B3: 4.01978
Sterimol/B4: 6.30009	Sterimol/L: 16.6775

Surface and Volume Properties
Accessible surface: 549.608	Positive charged surface: 312.667	Negative charged surface: 236.941	Volume: 297.25
Hydrophobic surface: 463.615	Hydrophilic surface: 85.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.