MMsINC Database Search


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MMsINC code: MMs03680978

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N)c1c(-c2ncccc2)c(n(Cc2ccccc2)c1C)CC

InChI:

InChI=1/C20H21N3O/c1-3-17-19(16-11-7-8-12-22-16)18(20(21)24)14(2)23(17)13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H2,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4224 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.70772	SlogP: 3.83449	Reactive groups: 0

Topological Properties
Globularity: 0.181187	Sterimol/B1: 2.27564	Sterimol/B2: 2.57375	Sterimol/B3: 6.16354
Sterimol/B4: 8.24861	Sterimol/L: 14.3464

Surface and Volume Properties
Accessible surface: 562.781	Positive charged surface: 348.44	Negative charged surface: 214.341	Volume: 325
Hydrophobic surface: 432.363	Hydrophilic surface: 130.418

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.