MMsINC Database Search


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MMsINC code: MMs02098028

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)Cn1c2c(nc1)c(N)c(C)c(c2)C

InChI:

InChI=1/C17H19N3O/c1-11-8-15-17(16(18)12(11)2)19-10-20(15)9-13-4-6-14(21-3)7-5-13/h4-8,10H,9,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7301 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.87214	SlogP: 3.55864	Reactive groups: 0

Topological Properties
Globularity: 0.117832	Sterimol/B1: 2.0761	Sterimol/B2: 2.83349	Sterimol/B3: 4.73782
Sterimol/B4: 7.85069	Sterimol/L: 14.4126

Surface and Volume Properties
Accessible surface: 524.497	Positive charged surface: 369.232	Negative charged surface: 155.264	Volume: 284.25
Hydrophobic surface: 430.843	Hydrophilic surface: 93.654

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.