MMsINC Database Search


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MMsINC code: MMs01144587

Type: Neutral
Formula: C₂₃H₃₁N₅O

SMILES:

O=C(Nc1ccc(cc1C)C)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C23H31N5O/c1-15-7-10-27(11-8-15)22-19-14-28(12-9-21(19)24-18(4)25-22)23(29)26-20-6-5-16(2)13-17(20)3/h5-6,13,15H,7-12,14H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7235 kcal/mol

Physical Properties
Molecular Weight: 393.535 g/mol	logS: -4.46447	SlogP: 4.49473	Reactive groups: 0

Topological Properties
Globularity: 0.0573417	Sterimol/B1: 2.68637	Sterimol/B2: 3.27413	Sterimol/B3: 4.76625
Sterimol/B4: 9.07208	Sterimol/L: 17.6506

Surface and Volume Properties
Accessible surface: 707.165	Positive charged surface: 516.312	Negative charged surface: 190.853	Volume: 401.375
Hydrophobic surface: 622.398	Hydrophilic surface: 84.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.