MMsINC Database Search


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MMsINC code: MMs02679985

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C18H19N3O/c1-13-10-16-17(11-14(13)2)21(12-19-16)9-8-18(22)20-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5669 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.52478	SlogP: 3.94834	Reactive groups: 0

Topological Properties
Globularity: 0.0472627	Sterimol/B1: 3.16108	Sterimol/B2: 3.73805	Sterimol/B3: 3.99753
Sterimol/B4: 6.05973	Sterimol/L: 18.0297

Surface and Volume Properties
Accessible surface: 567.852	Positive charged surface: 356.577	Negative charged surface: 211.275	Volume: 298.75
Hydrophobic surface: 495.863	Hydrophilic surface: 71.989

Pharmacophoric Properties
Hydrogen bond donors: 1	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.