MMsINC Database Search


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MMsINC code: MMs00334916

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(Nc1c(cccc1CC)CC)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C20H23N3O/c1-4-15-9-8-10-16(5-2)20(15)22-19(24)13-23-14(3)21-17-11-6-7-12-18(17)23/h6-12H,4-5,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.268 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.03869	SlogP: 4.37456	Reactive groups: 0

Topological Properties
Globularity: 0.146593	Sterimol/B1: 2.21164	Sterimol/B2: 2.40076	Sterimol/B3: 5.37254
Sterimol/B4: 8.93423	Sterimol/L: 14.3554

Surface and Volume Properties
Accessible surface: 587.006	Positive charged surface: 360.485	Negative charged surface: 226.521	Volume: 332.25
Hydrophobic surface: 496.394	Hydrophilic surface: 90.612

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.