MMsINC Database Search


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MMsINC code: MMs00347399

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NCCN(C)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C15H19N3O/c1-11-10-13(15(19)16-8-9-18(2)3)12-6-4-5-7-14(12)17-11/h4-7,10H,8-9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5537 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -2.33083	SlogP: 1.83462	Reactive groups: 0

Topological Properties
Globularity: 0.0265715	Sterimol/B1: 1.969	Sterimol/B2: 3.0093	Sterimol/B3: 3.33896
Sterimol/B4: 8.83646	Sterimol/L: 15.7636

Surface and Volume Properties
Accessible surface: 515.121	Positive charged surface: 374.63	Negative charged surface: 135.448	Volume: 265
Hydrophobic surface: 460.85	Hydrophilic surface: 54.271

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

MMs00347400
ASINEX-ZINC04516940