MMsINC Database Search


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MMsINC code: MMs02696764

Type: Neutral
Formula: C₂₀H₂₅N₃

SMILES:

n1c2c(n(C(CCC)C)c1Nc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C20H25N3/c1-5-8-16(4)23-19-10-7-6-9-18(19)22-20(23)21-17-12-11-14(2)15(3)13-17/h6-7,9-13,16H,5,8H2,1-4H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9069 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -6.2399	SlogP: 5.85334	Reactive groups: 0

Topological Properties
Globularity: 0.072894	Sterimol/B1: 2.16677	Sterimol/B2: 2.47298	Sterimol/B3: 5.28543
Sterimol/B4: 10.7466	Sterimol/L: 14.1942

Surface and Volume Properties
Accessible surface: 597.755	Positive charged surface: 372.507	Negative charged surface: 225.249	Volume: 329.875
Hydrophobic surface: 534.504	Hydrophilic surface: 63.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.