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MMsINC code: MMs01533308

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)CC)C(N)Cc1ccccc1

InChI:

InChI=1/C15H23N3O/c1-2-17-8-10-18(11-9-17)15(19)14(16)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12,16H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0966 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -1.55179	SlogP: 0.72047	Reactive groups: 0

Topological Properties
Globularity: 0.0646612	Sterimol/B1: 2.55804	Sterimol/B2: 3.26095	Sterimol/B3: 3.3853
Sterimol/B4: 7.1962	Sterimol/L: 14.5447

Surface and Volume Properties
Accessible surface: 511.118	Positive charged surface: 369.846	Negative charged surface: 141.272	Volume: 274.25
Hydrophobic surface: 410.852	Hydrophilic surface: 100.266

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

MMs01533309
ENAMINE-ZINC04204336