MMsINC Database Search


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MMsINC code: MMs00910569

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C1N(CCC1)CCCNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C18H23N3O2/c1-12-13(2)20-16-7-6-14(11-15(12)16)18(23)19-8-4-10-21-9-3-5-17(21)22/h6-7,11,20H,3-5,8-10H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3092 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.79565	SlogP: 2.52704	Reactive groups: 0

Topological Properties
Globularity: 0.0220082	Sterimol/B1: 2.31312	Sterimol/B2: 3.30616	Sterimol/B3: 4.09542
Sterimol/B4: 6.20738	Sterimol/L: 19.4601

Surface and Volume Properties
Accessible surface: 608.746	Positive charged surface: 410.942	Negative charged surface: 191.999	Volume: 315.5
Hydrophobic surface: 496.033	Hydrophilic surface: 112.713

Pharmacophoric Properties
Hydrogen bond donors: 2	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.