MMsINC Database Search


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MMsINC code: MMs01181973

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N(Cc1[nH]ccn1)CCc1ccccc1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0928 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -2.20019	SlogP: 2.95617	Reactive groups: 0

Topological Properties
Globularity: 0.108404	Sterimol/B1: 3.08113	Sterimol/B2: 3.5247	Sterimol/B3: 4.43448
Sterimol/B4: 8.15541	Sterimol/L: 14.7967

Surface and Volume Properties
Accessible surface: 532.871	Positive charged surface: 352.677	Negative charged surface: 180.194	Volume: 303.625
Hydrophobic surface: 428.709	Hydrophilic surface: 104.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.