MMsINC Database Search


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MMsINC code: MMs01226633

Type: Tautomer
Formula: C₂₀H₂₃N₃

SMILES:

n1c2c(n(c1)CN1CCC(CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C20H23N3/c1-2-6-17(7-3-1)14-18-10-12-22(13-11-18)16-23-15-21-19-8-4-5-9-20(19)23/h1-9,15,18H,10-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.875 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -4.07351	SlogP: 4.21487	Reactive groups: 0

Topological Properties
Globularity: 0.114003	Sterimol/B1: 2.97101	Sterimol/B2: 4.3061	Sterimol/B3: 4.40364
Sterimol/B4: 6.65482	Sterimol/L: 16.2704

Surface and Volume Properties
Accessible surface: 569.535	Positive charged surface: 380.371	Negative charged surface: 189.164	Volume: 322.375
Hydrophobic surface: 534.659	Hydrophilic surface: 34.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01226632
ENAMINE-ZINC00193710