MMsINC Database Search


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MMsINC code: MMs00417704

Type: Neutral
Formula: C₁₃H₂₁N₃O₂

SMILES:

o1cccc1CNC(=O)C(N1CCN(CC1)C)C

InChI:

InChI=1/C13H21N3O2/c1-11(16-7-5-15(2)6-8-16)13(17)14-10-12-4-3-9-18-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,14,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3983 kcal/mol

Physical Properties
Molecular Weight: 251.33 g/mol	logS: -1.55441	SlogP: 0.7981	Reactive groups: 0

Topological Properties
Globularity: 0.0598581	Sterimol/B1: 2.14767	Sterimol/B2: 2.37078	Sterimol/B3: 4.44397
Sterimol/B4: 4.80409	Sterimol/L: 16.5721

Surface and Volume Properties
Accessible surface: 505.585	Positive charged surface: 371.225	Negative charged surface: 134.361	Volume: 255.5
Hydrophobic surface: 425.975	Hydrophilic surface: 79.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00417705
ASINEX-ZINC04968648