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MMsINC code: MMs02078968

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O=C(Nc1ccccc1)C(=O)NCCN(CC)CC

InChI:

InChI=1/C14H21N3O2/c1-3-17(4-2)11-10-15-13(18)14(19)16-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4192 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.31185	SlogP: 1.0831	Reactive groups: 0

Topological Properties
Globularity: 0.0216242	Sterimol/B1: 2.27009	Sterimol/B2: 2.51612	Sterimol/B3: 3.79292
Sterimol/B4: 6.44864	Sterimol/L: 17.5169

Surface and Volume Properties
Accessible surface: 545.588	Positive charged surface: 370.21	Negative charged surface: 175.378	Volume: 269.625
Hydrophobic surface: 400.862	Hydrophilic surface: 144.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02078969
IFLAB-ZINC05184199