MMsINC Database Search


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MMsINC code: MMs00904360

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCC)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C19H21N3O/c1-4-10-20-19(23)15-8-9-18-17(12-15)21-14(3)22(18)16-7-5-6-13(2)11-16/h5-9,11-12H,4,10H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4524 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.66377	SlogP: 3.78214	Reactive groups: 0

Topological Properties
Globularity: 0.0443132	Sterimol/B1: 3.27467	Sterimol/B2: 3.84358	Sterimol/B3: 4.24306
Sterimol/B4: 6.43018	Sterimol/L: 18.1543

Surface and Volume Properties
Accessible surface: 602.195	Positive charged surface: 381.125	Negative charged surface: 221.07	Volume: 315
Hydrophobic surface: 509.354	Hydrophilic surface: 92.841

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.