MMsINC Database Search


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MMsINC code: MMs00334084

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CCn1c2cc(C)c(cc2nc1NCCO)C)c1ccccc1

InChI:

InChI=1/C19H23N3O2/c1-14-12-17-18(13-15(14)2)22(19(21-17)20-8-10-23)9-11-24-16-6-4-3-5-7-16/h3-7,12-13,23H,8-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5985 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.68681	SlogP: 3.40274	Reactive groups: 0

Topological Properties
Globularity: 0.0915879	Sterimol/B1: 3.44132	Sterimol/B2: 3.96177	Sterimol/B3: 4.52416
Sterimol/B4: 8.97636	Sterimol/L: 15.9597

Surface and Volume Properties
Accessible surface: 632.939	Positive charged surface: 425.751	Negative charged surface: 207.188	Volume: 331.125
Hydrophobic surface: 536.394	Hydrophilic surface: 96.545

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: no related molecules available.