MMsINC Database Search


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MMsINC code: MMs01681512

Type: Neutral
Formula: C₂₅H₃₄N₄O₂

SMILES:

O(CC)c1cc(ccc1OCC)CCN1CN(c2n(c3c(n2)cccc3)C1)CCCC

InChI:

InChI=1/C25H34N4O2/c1-4-7-15-28-18-27(19-29-22-11-9-8-10-21(22)26-25(28)29)16-14-20-12-13-23(30-5-2)24(17-20)31-6-3/h8-13,17H,4-7,14-16,18-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.17 kcal/mol

Physical Properties
Molecular Weight: 422.573 g/mol	logS: -5.31422	SlogP: 5.17987	Reactive groups: 0

Topological Properties
Globularity: 0.0579292	Sterimol/B1: 2.71445	Sterimol/B2: 3.21549	Sterimol/B3: 4.74761
Sterimol/B4: 10.2845	Sterimol/L: 20.4205

Surface and Volume Properties
Accessible surface: 796.287	Positive charged surface: 574.676	Negative charged surface: 221.612	Volume: 437.625
Hydrophobic surface: 675.386	Hydrophilic surface: 120.901

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: 1

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Ions/Tautomers related molecules: no related molecules available.