MMsINC Database Search


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MMsINC code: MMs02083731

Type: Neutral
Formula: C₂₀H₂₅N₅O₅

SMILES:

O(C)c1ccc(OC)cc1N1CCCn2c3c(nc12)N(C)C(=O)N(CCCO)C3=O

InChI:

InChI=1/C20H25N5O5/c1-22-17-16(18(27)25(20(22)28)10-5-11-26)24-9-4-8-23(19(24)21-17)14-12-13(29-2)6-7-15(14)30-3/h6-7,12,26H,4-5,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7618 kcal/mol

Physical Properties
Molecular Weight: 415.45 g/mol	logS: -3.49194	SlogP: 2.1029	Reactive groups: 0

Topological Properties
Globularity: 0.10137	Sterimol/B1: 2.26073	Sterimol/B2: 3.80551	Sterimol/B3: 5.10116
Sterimol/B4: 8.78904	Sterimol/L: 19.0447

Surface and Volume Properties
Accessible surface: 689.032	Positive charged surface: 560.129	Negative charged surface: 128.903	Volume: 382.125
Hydrophobic surface: 539.533	Hydrophilic surface: 149.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.