MMsINC Database Search


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MMsINC code: MMs01134401

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(NCCC(C)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C24H29N3O/c1-16(2)11-12-25-24(28)23-15-22(20-10-9-18(4)19(5)14-20)26-27(23)21-8-6-7-17(3)13-21/h6-10,13-16H,11-12H2,1-5H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8221 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -7.2142	SlogP: 5.24046	Reactive groups: 0

Topological Properties
Globularity: 0.0377028	Sterimol/B1: 2.31629	Sterimol/B2: 2.42854	Sterimol/B3: 4.7224
Sterimol/B4: 12.3203	Sterimol/L: 18.1993

Surface and Volume Properties
Accessible surface: 723.542	Positive charged surface: 457.167	Negative charged surface: 266.376	Volume: 398.375
Hydrophobic surface: 635.488	Hydrophilic surface: 88.054

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.