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MMsINC code: MMs02384051

Type: Neutral
Formula: C₂₁H₃₁N₃O

SMILES:

O(C)c1cc(NCCCCCCC2NCCCC2)c2ncccc2c1

InChI:

InChI=1/C21H31N3O/c1-25-19-15-17-9-8-14-24-21(17)20(16-19)23-13-6-3-2-4-10-18-11-5-7-12-22-18/h8-9,14-16,18,22-23H,2-7,10-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1177 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -3.66365	SlogP: 4.7479	Reactive groups: 0

Topological Properties
Globularity: 0.0146675	Sterimol/B1: 2.56823	Sterimol/B2: 2.69175	Sterimol/B3: 3.34593
Sterimol/B4: 9.32284	Sterimol/L: 20.9152

Surface and Volume Properties
Accessible surface: 687.584	Positive charged surface: 549.583	Negative charged surface: 132.465	Volume: 366.375
Hydrophobic surface: 630.034	Hydrophilic surface: 57.55

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: 0

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Ions/Tautomers related molecules

MMs02384052
NCID-ZINC04365384