MMsINC Database Search


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MMsINC code: MMs01826878

Type: Neutral
Formula: C₁₉H₂₇N₃

SMILES:

[nH]1cc(c2c1cccc2)CN1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C19H27N3/c1-2-6-17(7-3-1)22-12-10-21(11-13-22)15-16-14-20-19-9-5-4-8-18(16)19/h4-5,8-9,14,17,20H,1-3,6-7,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5279 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -3.0641	SlogP: 3.8846	Reactive groups: 0

Topological Properties
Globularity: 0.133556	Sterimol/B1: 2.64212	Sterimol/B2: 3.02057	Sterimol/B3: 5.34094
Sterimol/B4: 6.3989	Sterimol/L: 15.2231

Surface and Volume Properties
Accessible surface: 565.293	Positive charged surface: 422.443	Negative charged surface: 138.381	Volume: 318.125
Hydrophobic surface: 515.24	Hydrophilic surface: 50.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01826879
IBS-ZINC02298489