MMsINC Database Search


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MMsINC code: MMs02139535

Type: Neutral
Formula: C₁₃H₂₁N₃O

SMILES:

O=C(NCc1c(N(C)C)cccc1N(C)C)C

InChI:

InChI=1/C13H21N3O/c1-10(17)14-9-11-12(15(2)3)7-6-8-13(11)16(4)5/h6-8H,9H2,1-5H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.415 kcal/mol

Physical Properties
Molecular Weight: 235.331 g/mol	logS: -1.39319	SlogP: 1.7211	Reactive groups: 0

Topological Properties
Globularity: 0.229466	Sterimol/B1: 2.36396	Sterimol/B2: 2.56588	Sterimol/B3: 4.20237
Sterimol/B4: 9.68254	Sterimol/L: 11.2283

Surface and Volume Properties
Accessible surface: 479.186	Positive charged surface: 388.519	Negative charged surface: 90.667	Volume: 254.25
Hydrophobic surface: 430.601	Hydrophilic surface: 48.585

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