MMsINC Database Search


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MMsINC code: MMs02799224

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)CCC)cc1C)CCC

InChI:

InChI=1/C14H21N3O2/c1-4-6-13(18)16-11-9-15-12(8-10(11)3)17-14(19)7-5-2/h8-9H,4-7H2,1-3H3,(H,16,18)(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7439 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.45135	SlogP: 2.86722	Reactive groups: 0

Topological Properties
Globularity: 0.0171398	Sterimol/B1: 2.72623	Sterimol/B2: 2.79332	Sterimol/B3: 2.87014
Sterimol/B4: 6.93802	Sterimol/L: 17.9461

Surface and Volume Properties
Accessible surface: 551.156	Positive charged surface: 408.202	Negative charged surface: 142.955	Volume: 269
Hydrophobic surface: 407.985	Hydrophilic surface: 143.171

Pharmacophoric Properties
Hydrogen bond donors: 2	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.