MMsINC Database Search


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MMsINC code: MMs00941727

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1n(C)c(nc1)NCc1cc(ccc1)C

InChI:

InChI=1/C19H21N3O/c1-14-5-4-6-15(11-14)12-20-19-21-13-18(22(19)2)16-7-9-17(23-3)10-8-16/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)=69.2251 kcal/mol

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

Topological Properties
Globularity: 0.0411074	Sterimol/B1: 2.12956	Sterimol/B2: 2.83161	Sterimol/B3: 5.37084
Sterimol/B4: 5.57062	Sterimol/L: 19.6218

Surface and Volume Properties
Accessible surface: 593.455	Positive charged surface: 419.075	Negative charged surface: 174.38	Volume: 317.375
Hydrophobic surface: 541.257	Hydrophilic surface: 52.198

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.