MMsINC Database Search


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MMsINC code: MMs00847505

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NC(CC)C)cccc2

InChI:

InChI=1/C17H23N3O2/c1-3-12(2)18-16(21)13-8-10-20(11-9-13)17-19-14-6-4-5-7-15(14)22-17/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3566 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.88166	SlogP: 2.9589	Reactive groups: 0

Topological Properties
Globularity: 0.0274282	Sterimol/B1: 2.39687	Sterimol/B2: 2.90894	Sterimol/B3: 3.62429
Sterimol/B4: 6.43039	Sterimol/L: 18.0366

Surface and Volume Properties
Accessible surface: 573.178	Positive charged surface: 402.328	Negative charged surface: 170.851	Volume: 302.375
Hydrophobic surface: 451.775	Hydrophilic surface: 121.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.