MMsINC Database Search


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MMsINC code: MMs00941731

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O(C)c1cc(ccc1)-c1n(C)c(nc1)NCc1ccc(cc1)C

InChI:

InChI=1/C19H21N3O/c1-14-7-9-15(10-8-14)12-20-19-21-13-18(22(19)2)16-5-4-6-17(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)=68.9873 kcal/mol

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

Topological Properties
Globularity: 0.0286696	Sterimol/B1: 3.41138	Sterimol/B2: 3.56757	Sterimol/B3: 3.99099
Sterimol/B4: 4.96321	Sterimol/L: 20.3828

Surface and Volume Properties
Accessible surface: 600.668	Positive charged surface: 421.641	Negative charged surface: 179.027	Volume: 317
Hydrophobic surface: 548.486	Hydrophilic surface: 52.182

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.