MMsINC Database Search


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MMsINC code: MMs02700396

Type: Neutral
Formula: C₁₇H₂₄N₃+

SMILES:

[N+]1(CCc2n(cnc2C1)C)(Cc1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H24N3/c1-13-5-6-15(9-14(13)2)10-20(4)8-7-17-16(11-20)18-12-19(17)3/h5-6,9,12H,7-8,10-11H2,1-4H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.786 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -2.82963	SlogP: 3.63181	Reactive groups: 0

Topological Properties
Globularity: 0.114516	Sterimol/B1: 2.55379	Sterimol/B2: 4.36281	Sterimol/B3: 4.65578
Sterimol/B4: 4.93381	Sterimol/L: 15.1579

Surface and Volume Properties
Accessible surface: 514.022	Positive charged surface: 405.629	Negative charged surface: 108.393	Volume: 288.375
Hydrophobic surface: 467.072	Hydrophilic surface: 46.95

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

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.