MMsINC Database Search


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MMsINC code: MMs00274738

Type: Neutral
Formula: C₁₆H₂₅N₃

SMILES:

N1CCC(N2CCN(CC2)Cc2ccccc2)CC1

InChI:

InChI=1/C16H25N3/c1-2-4-15(5-3-1)14-18-10-12-19(13-11-18)16-6-8-17-9-7-16/h1-5,16-17H,6-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3377 kcal/mol

Physical Properties
Molecular Weight: 259.397 g/mol	logS: -1.62238	SlogP: 1.8226	Reactive groups: 0

Topological Properties
Globularity: 0.121937	Sterimol/B1: 2.30169	Sterimol/B2: 3.48661	Sterimol/B3: 4.22295
Sterimol/B4: 6.35452	Sterimol/L: 14.3963

Surface and Volume Properties
Accessible surface: 515.527	Positive charged surface: 407.545	Negative charged surface: 107.981	Volume: 279.625
Hydrophobic surface: 478.758	Hydrophilic surface: 36.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00274739
ASINEX-ZINC02555577