MMsINC Database Search


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MMsINC code: MMs01179671

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1cccnc1)CC(C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H21N3O/c1-15(2)13-23(14-16-6-5-11-21-12-16)20(24)19-10-9-17-7-3-4-8-18(17)22-19/h3-12,15H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.873 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.40699	SlogP: 4.1946	Reactive groups: 0

Topological Properties
Globularity: 0.117861	Sterimol/B1: 2.22447	Sterimol/B2: 3.7123	Sterimol/B3: 3.81472
Sterimol/B4: 8.07682	Sterimol/L: 15.4496

Surface and Volume Properties
Accessible surface: 544.265	Positive charged surface: 344.448	Negative charged surface: 194.849	Volume: 324.125
Hydrophobic surface: 459.082	Hydrophilic surface: 85.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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.