MMsINC Database Search


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MMsINC code: MMs02060675

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(N(C1=NCCC1)c1ccc(cc1)CC)Nc1ccccc1

InChI:

InChI=1/C19H21N3O/c1-2-15-10-12-17(13-11-15)22(18-9-6-14-20-18)19(23)21-16-7-4-3-5-8-16/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.506 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.84981	SlogP: 4.47977	Reactive groups: 0

Topological Properties
Globularity: 0.0735279	Sterimol/B1: 2.85417	Sterimol/B2: 2.9964	Sterimol/B3: 4.19612
Sterimol/B4: 8.36626	Sterimol/L: 15.8397

Surface and Volume Properties
Accessible surface: 584.704	Positive charged surface: 381.51	Negative charged surface: 203.194	Volume: 310.5
Hydrophobic surface: 529.136	Hydrophilic surface: 55.568

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.