MMsINC Database Search


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MMsINC code: MMs02318740

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

Oc1cc(NC(CCCN(CC)CC)C)c2ncccc2c1

InChI:

InChI=1/C18H27N3O/c1-4-21(5-2)11-7-8-14(3)20-17-13-16(22)12-15-9-6-10-19-18(15)17/h6,9-10,12-14,20,22H,4-5,7-8,11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4429 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -2.69099	SlogP: 3.8628	Reactive groups: 0

Topological Properties
Globularity: 0.109799	Sterimol/B1: 2.49066	Sterimol/B2: 3.4969	Sterimol/B3: 4.81905
Sterimol/B4: 8.40228	Sterimol/L: 15.6258

Surface and Volume Properties
Accessible surface: 605.806	Positive charged surface: 442.704	Negative charged surface: 157.825	Volume: 323.5
Hydrophobic surface: 467.911	Hydrophilic surface: 137.895

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

MMs02318741
NCID-ZINC01685570