MMsINC Database Search


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MMsINC code: MMs00858169

Type: Neutral
Formula: C₂₈H₃₀N₄O₂

SMILES:

O=C(N(CC)CC)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(=O)N(CC)CC

InChI:

InChI=1/C28H30N4O2/c1-5-31(6-2)27(33)21-17-25(29-23-15-11-9-13-19(21)23)26-18-22(28(34)32(7-3)8-4)20-14-10-12-16-24(20)30-26/h9-18H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.244 kcal/mol

Physical Properties
Molecular Weight: 454.574 g/mol	logS: -6.31506	SlogP: 5.414	Reactive groups: 0

Topological Properties
Globularity: 0.0828856	Sterimol/B1: 3.56702	Sterimol/B2: 5.17588	Sterimol/B3: 5.92205
Sterimol/B4: 9.70718	Sterimol/L: 17.0129

Surface and Volume Properties
Accessible surface: 770.07	Positive charged surface: 485.281	Negative charged surface: 279.371	Volume: 457.375
Hydrophobic surface: 605.892	Hydrophilic surface: 164.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.