MMsINC Database Search


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MMsINC code: MMs02190088

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H21N3/c1-3-22(4-2)17-11-9-16(10-12-17)20-13-15-14-21-19-8-6-5-7-18(15)19/h5-14,21H,3-4H2,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9809 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -4.18135	SlogP: 4.7647	Reactive groups: 0

Topological Properties
Globularity: 0.0607474	Sterimol/B1: 2.00572	Sterimol/B2: 3.10964	Sterimol/B3: 5.50616
Sterimol/B4: 5.66001	Sterimol/L: 16.609

Surface and Volume Properties
Accessible surface: 568.699	Positive charged surface: 360.768	Negative charged surface: 202.177	Volume: 310
Hydrophobic surface: 447.736	Hydrophilic surface: 120.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.