MMsINC Database Search


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MMsINC code: MMs00941715

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O(C)c1cc(ccc1)-c1n(C)c(nc1)NCc1cc(ccc1)C

InChI:

InChI=1/C19H21N3O/c1-14-6-4-7-15(10-14)12-20-19-21-13-18(22(19)2)16-8-5-9-17(11-16)23-3/h4-11,13H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8834 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.96869	SlogP: 4.64182	Reactive groups: 0

Topological Properties
Globularity: 0.0415861	Sterimol/B1: 2.13124	Sterimol/B2: 3.21421	Sterimol/B3: 5.09304
Sterimol/B4: 5.59087	Sterimol/L: 19.2174

Surface and Volume Properties
Accessible surface: 593.776	Positive charged surface: 419.603	Negative charged surface: 174.173	Volume: 318.375
Hydrophobic surface: 541.764	Hydrophilic surface: 52.012

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: no related molecules available.