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MMsINC code: MMs01970541

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1N(C2CCN(CC2)Cc2ccccc2)C(=O)NC1C

InChI:

InChI=1/C16H21N3O2/c1-12-15(20)19(16(21)17-12)14-7-9-18(10-8-14)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4251 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.57987	SlogP: 1.8577	Reactive groups: 0

Topological Properties
Globularity: 0.0933933	Sterimol/B1: 3.57976	Sterimol/B2: 3.7241	Sterimol/B3: 3.91071
Sterimol/B4: 4.24215	Sterimol/L: 16.0773

Surface and Volume Properties
Accessible surface: 529.131	Positive charged surface: 361.211	Negative charged surface: 167.92	Volume: 283.75
Hydrophobic surface: 403.454	Hydrophilic surface: 125.677

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

MMs01970542
IBS-ZINC06760106