MMsINC Database Search


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MMsINC code: MMs02377845

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(N)C(N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C13H19N3O/c1-11(13(14)17)15-7-9-16(10-8-15)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,14,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.285 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -1.96479	SlogP: 0.6824	Reactive groups: 0

Topological Properties
Globularity: 0.061444	Sterimol/B1: 2.12513	Sterimol/B2: 2.92319	Sterimol/B3: 4.35256
Sterimol/B4: 4.6293	Sterimol/L: 14.8335

Surface and Volume Properties
Accessible surface: 452.671	Positive charged surface: 312.168	Negative charged surface: 140.503	Volume: 237.375
Hydrophobic surface: 322.162	Hydrophilic surface: 130.509

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

MMs02377846
NCID-ZINC02022533