MMsINC Database Search


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MMsINC code: MMs02629721

Type: Neutral
Formula: C₂₀H₂₃N₃

SMILES:

[nH]1c2c(cccc2)c(\C=N\c2ccc(N(CC)CC)cc2)c1C

InChI:

InChI=1/C20H23N3/c1-4-23(5-2)17-12-10-16(11-13-17)21-14-19-15(3)22-20-9-7-6-8-18(19)20/h6-14,22H,4-5H2,1-3H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.747 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -4.49474	SlogP: 5.07312	Reactive groups: 0

Topological Properties
Globularity: 0.0630617	Sterimol/B1: 2.06272	Sterimol/B2: 3.66388	Sterimol/B3: 6.08035
Sterimol/B4: 6.15605	Sterimol/L: 17.147

Surface and Volume Properties
Accessible surface: 604.204	Positive charged surface: 382.451	Negative charged surface: 215.693	Volume: 326.875
Hydrophobic surface: 503.052	Hydrophilic surface: 101.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.