MMsINC Database Search


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MMsINC code: MMs02794712

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

n1cnc(NC2CCCCC2C)cc1-c1ccccc1

InChI:

InChI=1/C17H21N3/c1-13-7-5-6-10-15(13)20-17-11-16(18-12-19-17)14-8-3-2-4-9-14/h2-4,8-9,11-13,15H,5-7,10H2,1H3,(H,18,19,20)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1692 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -4.46355	SlogP: 4.1342	Reactive groups: 0

Topological Properties
Globularity: 0.0941681	Sterimol/B1: 2.2043	Sterimol/B2: 4.60152	Sterimol/B3: 5.38397
Sterimol/B4: 5.95675	Sterimol/L: 14.4106

Surface and Volume Properties
Accessible surface: 517.144	Positive charged surface: 351.731	Negative charged surface: 159.488	Volume: 279
Hydrophobic surface: 414.126	Hydrophilic surface: 103.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.