MMsINC Database Search


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MMsINC code: MMs00085185

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O\N=C\c1cn(nc1-c1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-2-14-8-10-15(11-9-14)18-16(12-19-22)13-21(20-18)17-6-4-3-5-7-17/h3-13,22H,2H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3553 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.74444	SlogP: 3.90977	Reactive groups: 0

Topological Properties
Globularity: 0.0250382	Sterimol/B1: 2.46428	Sterimol/B2: 3.80507	Sterimol/B3: 3.91911
Sterimol/B4: 6.40126	Sterimol/L: 17.4621

Surface and Volume Properties
Accessible surface: 554.495	Positive charged surface: 319.174	Negative charged surface: 235.321	Volume: 293.75
Hydrophobic surface: 425.999	Hydrophilic surface: 128.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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.