MMsINC Database Search


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MMsINC code: MMs01738432

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CCCCC1

InChI:

InChI=1/C18H23N3O/c22-18(13-20-9-4-1-5-10-20)21-11-8-17-15(12-21)14-6-2-3-7-16(14)19-17/h2-3,6-7,19H,1,4-5,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6125 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -2.70375	SlogP: 2.80487	Reactive groups: 0

Topological Properties
Globularity: 0.0614497	Sterimol/B1: 2.37929	Sterimol/B2: 3.51445	Sterimol/B3: 3.58615
Sterimol/B4: 6.71799	Sterimol/L: 17.0771

Surface and Volume Properties
Accessible surface: 554.531	Positive charged surface: 407.844	Negative charged surface: 140.843	Volume: 302.125
Hydrophobic surface: 494.072	Hydrophilic surface: 60.459

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

MMs01738433
IBS-ZINC00491143