MMsINC Database Search


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MMsINC code: MMs01186033

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1)C(C)C)CC

InChI:

InChI=1/C17H23N3O/c1-4-17(21)20(14(2)3)13-16-18-10-11-19(16)12-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7203 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -2.38652	SlogP: 3.6112	Reactive groups: 0

Topological Properties
Globularity: 0.171539	Sterimol/B1: 2.42452	Sterimol/B2: 5.14299	Sterimol/B3: 5.18776
Sterimol/B4: 6.02664	Sterimol/L: 15.5066

Surface and Volume Properties
Accessible surface: 534.064	Positive charged surface: 354.109	Negative charged surface: 179.955	Volume: 302.125
Hydrophobic surface: 427.161	Hydrophilic surface: 106.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.