MMsINC Database Search


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MMsINC code: MMs02473525

Type: Neutral
Formula: C₂₄H₃₂N₄O₄

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCNCCO)ccc2NCCNC(CO)(C)C

InChI:

InChI=1/C24H32N4O4/c1-24(2,15-30)28-12-11-27-19-8-7-18(26-10-9-25-13-14-29)20-21(19)23(32)17-6-4-3-5-16(17)22(20)31/h3-8,25-30H,9-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.014 kcal/mol

Physical Properties
Molecular Weight: 440.544 g/mol	logS: -3.26114	SlogP: 1.2282	Reactive groups: 0

Topological Properties
Globularity: 0.0193777	Sterimol/B1: 2.38102	Sterimol/B2: 4.86731	Sterimol/B3: 5.45427
Sterimol/B4: 9.659	Sterimol/L: 21.6125

Surface and Volume Properties
Accessible surface: 778.986	Positive charged surface: 573.356	Negative charged surface: 205.63	Volume: 429.5
Hydrophobic surface: 544.041	Hydrophilic surface: 234.945

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules

MMs02473526
NCID-ZINC05545065