MMsINC Database Search


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MMsINC code: MMs02842048

Type: Neutral
Formula: C₁₉H₂₅N₃

SMILES:

N1Cc2c(N(c3c1cccc3)CCN(CC)CC)cccc2

InChI:

InChI=1/C19H25N3/c1-3-21(4-2)13-14-22-18-11-7-5-9-16(18)15-20-17-10-6-8-12-19(17)22/h5-12,20H,3-4,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.471 kcal/mol

Physical Properties
Molecular Weight: 295.43 g/mol	logS: -3.60732	SlogP: 4.3584	Reactive groups: 0

Topological Properties
Globularity: 0.233892	Sterimol/B1: 3.67203	Sterimol/B2: 4.89828	Sterimol/B3: 5.0444
Sterimol/B4: 7.25418	Sterimol/L: 12.2213

Surface and Volume Properties
Accessible surface: 565.47	Positive charged surface: 393.014	Negative charged surface: 172.456	Volume: 317.25
Hydrophobic surface: 494.404	Hydrophilic surface: 71.066

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02842049
PUBCHEM-ZINC01999706