MMsINC Database Search


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MMsINC code: MMs02106956

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C1NC=CC=C1c1nc2cc(C)c(cc2n1CCC)C

InChI:

InChI=1/C17H19N3O/c1-4-8-20-15-10-12(3)11(2)9-14(15)19-16(20)13-6-5-7-18-17(13)21/h5-7,9-10H,4,8H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3925 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.09018	SlogP: 3.35644	Reactive groups: 0

Topological Properties
Globularity: 0.075403	Sterimol/B1: 2.08905	Sterimol/B2: 3.18758	Sterimol/B3: 4.21182
Sterimol/B4: 8.07385	Sterimol/L: 14.7911

Surface and Volume Properties
Accessible surface: 525.389	Positive charged surface: 323.207	Negative charged surface: 202.182	Volume: 286.375
Hydrophobic surface: 414.332	Hydrophilic surface: 111.057

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.