MMsINC Database Search


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MMsINC code: MMs00106659

Type: Neutral
Formula: C₁₇H₂₁N₃

SMILES:

n1ccccc1CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C17H21N3/c1-2-6-16(7-3-1)14-19-10-12-20(13-11-19)15-17-8-4-5-9-18-17/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2615 kcal/mol

Physical Properties
Molecular Weight: 267.376 g/mol	logS: -1.96574	SlogP: 2.9322	Reactive groups: 0

Topological Properties
Globularity: 0.0922935	Sterimol/B1: 2.69327	Sterimol/B2: 2.9341	Sterimol/B3: 3.9702
Sterimol/B4: 6.82062	Sterimol/L: 14.759

Surface and Volume Properties
Accessible surface: 533.044	Positive charged surface: 386.462	Negative charged surface: 146.582	Volume: 284.125
Hydrophobic surface: 506.23	Hydrophilic surface: 26.814

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

MMs00106661
ASINEX-ZINC00278698