MMsINC Database Search


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MMsINC code: MMs00262806

Type: Neutral
Formula: C₁₉H₃₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)N(CCCC)CCCC)C

InChI:

InChI=1/C19H33N5O2/c1-5-8-11-14-24-15-16(22(4)19(26)21-17(15)25)20-18(24)23(12-9-6-2)13-10-7-3/h5-14H2,1-4H3,(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6701 kcal/mol

Physical Properties
Molecular Weight: 363.506 g/mol	logS: -4.97129	SlogP: 4.0459	Reactive groups: 0

Topological Properties
Globularity: 0.341014	Sterimol/B1: 3.78067	Sterimol/B2: 4.84802	Sterimol/B3: 5.66162
Sterimol/B4: 10.3706	Sterimol/L: 14.1036

Surface and Volume Properties
Accessible surface: 691.419	Positive charged surface: 530.235	Negative charged surface: 161.184	Volume: 377.25
Hydrophobic surface: 489.095	Hydrophilic surface: 202.324

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: no related molecules available.