MMsINC Database Search


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MMsINC code: MMs00873157

Type: Neutral
Formula: C₁₉H₃₇N₃

SMILES:

N1CCN(CC1)CCNC(CC\C=C(\CCC=C(C)C)/C)C

InChI:

InChI=1/C19H37N3/c1-17(2)7-5-8-18(3)9-6-10-19(4)21-13-16-22-14-11-20-12-15-22/h7,9,19-21H,5-6,8,10-16H2,1-4H3/b18-9+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7006 kcal/mol

Physical Properties
Molecular Weight: 307.526 g/mol	logS: -3.21984	SlogP: 3.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0532418	Sterimol/B1: 2.4001	Sterimol/B2: 2.70771	Sterimol/B3: 5.77644
Sterimol/B4: 8.17243	Sterimol/L: 20.7481

Surface and Volume Properties
Accessible surface: 682.02	Positive charged surface: 546.463	Negative charged surface: 135.557	Volume: 361
Hydrophobic surface: 595.139	Hydrophilic surface: 86.881

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs00873158
CHEMDIV-ZINC02292033