MMsINC Database Search


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MMsINC code: MMs00574498

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(NC(CN1CCCC1)(C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H23N3O/c1-18(2,13-21-11-5-6-12-21)20-17(22)16-10-9-14-7-3-4-8-15(14)19-16/h3-4,7-10H,5-6,11-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2278 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.37716	SlogP: 2.839	Reactive groups: 0

Topological Properties
Globularity: 0.0742018	Sterimol/B1: 2.2584	Sterimol/B2: 2.48664	Sterimol/B3: 4.53517
Sterimol/B4: 7.9435	Sterimol/L: 14.7918

Surface and Volume Properties
Accessible surface: 553.157	Positive charged surface: 370.12	Negative charged surface: 177.847	Volume: 305.125
Hydrophobic surface: 480.664	Hydrophilic surface: 72.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00574499
CHEMBLOCK-ZINC04727459