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MMsINC code: MMs00438235

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)CN1CCCC1

InChI:

InChI=1/C14H21N3O/c1-16(2)13-7-5-12(6-8-13)15-14(18)11-17-9-3-4-10-17/h5-8H,3-4,9-11H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5316 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.96465	SlogP: 1.7869	Reactive groups: 0

Topological Properties
Globularity: 0.0445745	Sterimol/B1: 2.23521	Sterimol/B2: 2.89259	Sterimol/B3: 3.91706
Sterimol/B4: 5.98682	Sterimol/L: 16.7337

Surface and Volume Properties
Accessible surface: 510.404	Positive charged surface: 417.374	Negative charged surface: 93.0305	Volume: 262.375
Hydrophobic surface: 469.968	Hydrophilic surface: 40.436

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

MMs00438236
ASINEX-ZINC05022681