MMsINC Database Search


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MMsINC code: MMs00417855

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

N#Cc1ccccc1CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H21N3/c20-14-18-8-4-5-9-19(18)16-22-12-10-21(11-13-22)15-17-6-2-1-3-7-17/h1-9H,10-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6432 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -3.42189	SlogP: 3.40888	Reactive groups: 0

Topological Properties
Globularity: 0.0996116	Sterimol/B1: 2.82753	Sterimol/B2: 3.43998	Sterimol/B3: 3.88805
Sterimol/B4: 6.6149	Sterimol/L: 14.9805

Surface and Volume Properties
Accessible surface: 548.264	Positive charged surface: 360.117	Negative charged surface: 188.147	Volume: 308.5
Hydrophobic surface: 477.323	Hydrophilic surface: 70.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00417856
ASINEX-ZINC04968774