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MMsINC code: MMs02223816

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(N)CCN1CCN(CC1)c1ccc(cc1)C

InChI:

InChI=1/C14H21N3O/c1-12-2-4-13(5-3-12)17-10-8-16(9-11-17)7-6-14(15)18/h2-5H,6-11H2,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.89 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.99342	SlogP: 0.99242	Reactive groups: 0

Topological Properties
Globularity: 0.0397212	Sterimol/B1: 2.54927	Sterimol/B2: 3.22533	Sterimol/B3: 3.62873
Sterimol/B4: 4.48425	Sterimol/L: 17.2005

Surface and Volume Properties
Accessible surface: 505.859	Positive charged surface: 368.946	Negative charged surface: 136.913	Volume: 257
Hydrophobic surface: 380.971	Hydrophilic surface: 124.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02223817
NCID-ZINC01561685